ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate

C17H27N3O2S — CID 69321952

IUPACethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(SC)nc1NC1CCCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13-14(16(21)22-5-2)15(20-17(19-13)23-3)18-12-10-8-6-7-9-11-12/h12H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyNVLBNVOUOUKZPO-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.07
Rot. Bonds6

About ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 69321952) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID69321952
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(SC)nc1NC1CCCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13-14(16(21)22-5-2)15(20-17(19-13)23-3)18-12-10-8-6-7-9-11-12/h12H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyNVLBNVOUOUKZPO-UHFFFAOYSA-N
XLogP4.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 69321952) is ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(SC)nc1NC1CCCCCC1.
What is the InChIKey of ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is NVLBNVOUOUKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-13-14(16(21)22-5-2)15(20-17(19-13)23-3)18-12-10-8-6-7-9-11-12/h12H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cycloheptylamino)-6-ethyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 69321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).